add_random_disturbance_to_starting_guess() | SCF_unrestricted | privatevirtual |
add_to_DIIS_list() | SCF_unrestricted | privatevirtual |
alpha_beta_diff | SCF_unrestricted | private |
basisInfo | SCF_general | protected |
bestFockMatrixSoFar2_alpha | SCF_unrestricted | private |
bestFockMatrixSoFar2_beta | SCF_unrestricted | private |
bestFockMatrixSoFar_alpha | SCF_unrestricted | private |
bestFockMatrixSoFar_beta | SCF_unrestricted | private |
calculate_energy() | SCF_unrestricted | privatevirtual |
CAM_params | SCF_general | protected |
check_params() | SCF_unrestricted | privatevirtual |
clear_diis_list() | SCF_unrestricted | privatevirtual |
clear_error_matrices() | SCF_unrestricted | privatevirtual |
combine_old_fock_matrices(ergo_real stepLength) | SCF_unrestricted | privatevirtual |
compute_dipole_moment() | SCF_unrestricted | privatevirtual |
compute_gradient_fixeddens() | SCF_unrestricted | privatevirtual |
create_eigenvalues_files() const | SCF_unrestricted | private |
create_eigenvectors_files() const | SCF_unrestricted | privatevirtual |
create_eigvec_file(const generalVector &eigVec_alpha, const generalVector &eigVec_beta, const char *vector_name, const char *filename_id) const | SCF_unrestricted | private |
create_gabedit_file() const | SCF_unrestricted | privatevirtual |
create_mtx_files_D(int const scfIter) | SCF_unrestricted | privatevirtual |
create_mtx_files_F(int const scfIter) | SCF_unrestricted | privatevirtual |
curr_cycle_stats | SCF_general | protected |
curr_subspace_diff | SCF_general | protected |
D_ort_prev_alpha | SCF_unrestricted | private |
D_ort_prev_beta | SCF_unrestricted | private |
DensFromFock | SCF_general | protected |
densityMatrix_alpha | SCF_unrestricted | private |
densityMatrix_beta | SCF_unrestricted | private |
DIIS | SCF_general | protected |
disturb_dens_matrix(ergo_real subspaceError) | SCF_unrestricted | privatevirtual |
disturb_dens_matrix_exact(ergo_real subspaceError) | SCF_unrestricted | privatevirtual |
disturb_fock_matrix(ergo_real subspaceError) | SCF_unrestricted | privatevirtual |
do_mulliken_pop_stuff() | SCF_unrestricted | privatevirtual |
do_SCF_iterations() | SCF_general | |
do_spin_flip(int atomCount) | SCF_unrestricted | privatevirtual |
Dprev_alpha | SCF_unrestricted | private |
Dprev_beta | SCF_unrestricted | private |
eigValOCC_alpha | SCF_unrestricted | private |
eigValOCC_beta | SCF_unrestricted | private |
eigValUNOCC_alpha | SCF_unrestricted | private |
eigValUNOCC_beta | SCF_unrestricted | private |
eigVecOCC_alpha | SCF_unrestricted | private |
eigVecOCC_beta | SCF_unrestricted | private |
eigVecUNOCC_alpha | SCF_unrestricted | private |
eigVecUNOCC_beta | SCF_unrestricted | private |
electronicEntropyTerm | SCF_general | protected |
energy | SCF_general | protected |
energy_2el | SCF_general | protected |
energy_2el_core | SCF_general | protected |
energy_2el_valence | SCF_general | protected |
energy_of_valence | SCF_general | protected |
energy_reference | SCF_general | protected |
ErrorMatrix_alpha | SCF_unrestricted | private |
ErrorMatrix_beta | SCF_unrestricted | private |
errorMeasure | SCF_general | protected |
extraCharges | SCF_general | protected |
F_ort_prev_alpha | SCF_unrestricted | private |
F_ort_prev_beta | SCF_unrestricted | private |
FockMatrix_alpha | SCF_unrestricted | private |
FockMatrix_beta | SCF_unrestricted | private |
Fprev_alpha | SCF_unrestricted | private |
Fprev_beta | SCF_unrestricted | private |
G_alpha | SCF_unrestricted | private |
G_beta | SCF_unrestricted | private |
get_2e_part_and_energy() | SCF_unrestricted | privatevirtual |
get_energy(ergo_real &E, ergo_real &E_nuclear) | SCF_general | |
get_error_measure() | SCF_unrestricted | privatevirtual |
get_FDSminusSDF() | SCF_unrestricted | privatevirtual |
get_Fock_matrices(symmMatrix &FockMatrix_a, symmMatrix &FockMatrix_b) | SCF_unrestricted | |
get_H_core_matrix(symmMatrix &H_core) | SCF_general | |
get_invCholFactor_matrix(triangMatrix &invCholFactor_) | SCF_general | |
get_new_density_matrix() | SCF_unrestricted | privatevirtual |
get_no_of_electrons(int &noOfElectrons_a, int &noOfElectrons_b) | SCF_unrestricted | |
get_overlap_matrix(symmMatrix &S) | SCF_general | |
get_S2(ergo_real &S2_exact, ergo_real &S2) | SCF_unrestricted | private |
get_starting_guess_density() | SCF_unrestricted | privatevirtual |
GetEuclideanNormOfMatrix(const symmMatrix &A) | SCF_general | protected |
gridParams | SCF_general | protected |
guessDmatFileName | SCF_general | protected |
H_core_Matrix | SCF_general | protected |
homoInterval_F_ort_prev_alpha | SCF_unrestricted | private |
homoInterval_F_ort_prev_beta | SCF_unrestricted | private |
homoInterval_Fprev_alpha | SCF_unrestricted | private |
homoInterval_Fprev_beta | SCF_unrestricted | private |
initialize_homo_lumo_limits() | SCF_unrestricted | privatevirtual |
initialize_matrices() | SCF_unrestricted | privatevirtual |
integralInfo | SCF_general | protected |
invCholFactor | SCF_general | protected |
invCholFactor_euclnorm | SCF_general | protected |
J_K_params | SCF_general | protected |
lumoInterval_F_ort_prev_alpha | SCF_unrestricted | private |
lumoInterval_F_ort_prev_beta | SCF_unrestricted | private |
lumoInterval_Fprev_alpha | SCF_unrestricted | private |
lumoInterval_Fprev_beta | SCF_unrestricted | private |
matOpts | SCF_general | protected |
molecule | SCF_general | protected |
noOfElectrons | SCF_general | protected |
noOfElectrons_alpha | SCF_unrestricted | private |
noOfElectrons_beta | SCF_unrestricted | private |
nuclearEnergy | SCF_general | protected |
output_density_images() | SCF_unrestricted | privatevirtual |
output_density_images_orbital(generalVector &eigVec, const std::string &filename_id) | SCF_unrestricted | private |
output_expected_values_pos_operator() | SCF_unrestricted | privatevirtual |
output_sparsity_S_F_D(SCF_statistics &stats) | SCF_unrestricted | privatevirtual |
report_density_difference() | SCF_unrestricted | privatevirtual |
report_final_results() | SCF_unrestricted | privatevirtual |
S_symm | SCF_general | protected |
save_current_fock_as_fprev() | SCF_unrestricted | privatevirtual |
save_density_as_prevdens() | SCF_unrestricted | privatevirtual |
save_final_potential() | SCF_unrestricted | privatevirtual |
save_full_matrices_for_matlab() | SCF_unrestricted | privatevirtual |
SCF_general(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const IntegralInfo &integralInfo_, const char *guessDmatFileName_, const JK::Params &J_K_params_, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input) | SCF_general | protected |
SCF_step | SCF_general | protected |
SCF_unrestricted(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const IntegralInfo &integralInfo_, const char *guessDmatFileName_, const JK::Params &J_K_params_, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input, int alpha_beta_diff_input) | SCF_unrestricted | |
scfopts | SCF_general | protected |
threshold_integrals_1el | SCF_general | protected |
update_best_fock_so_far() | SCF_unrestricted | privatevirtual |
update_subspace_diff() | SCF_unrestricted | privatevirtual |
use_diis_to_get_new_fock_matrix() | SCF_unrestricted | privatevirtual |
write_density_to_file() | SCF_unrestricted | privatevirtual |
write_diag_dens_to_file() | SCF_unrestricted | privatevirtual |
write_matrices_to_file() | SCF_unrestricted | privatevirtual |
~SCF_general() | SCF_general | protectedvirtual |
~SCF_unrestricted() | SCF_unrestricted | |